Convergence problems with Au cluster


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Forum Vet
Try this input file
start Au10
Title "Au10 cluster"

memory total 2000 mb n

charge 0

geometry units angstroms print xyz noautoz
Au 0.0000000e+00 0.0000000e+00 -5.0000000e+00
Au -1.4421450e+00 -8.3262280e-01 -7.3550129e+00
Au 1.4421450e+00 -8.3262280e-01 -7.3550129e+00
Au 0.0000000e+00 1.6652456e+00 -7.3550129e+00
Au -2.8842900e+00 -1.6652456e+00 -9.7100258e+00
Au 0.0000000e+00 -1.6652456e+00 -9.7100258e+00
Au 2.8842900e+00 -1.6652456e+00 -9.7100258e+00
Au -1.4421450e+00 8.3262280e-01 -9.7100258e+00
Au 1.4421450e+00 8.3262280e-01 -9.7100258e+00
Au 0.0000000e+00 3.3304912e+00 -9.7100258e+00
end

basis spherical
 Au library lanl2dz_ecp
end
ecp spherical
 Au library lanl2dz_ecp
end
dft
 iterations 990
 convergence damp 40 ncydp 0 dampon 1d99 dampoff 1d-3
 direct
 smear
 noio

end
set quickguess t
task dft energy